2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

C16H13ClFN5O3 — CID 19485556

IUPAC2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1nccc1C(=O)O)Nc1cnn(Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C16H13ClFN5O3/c17-12-2-1-3-13(18)11(12)8-22-7-10(6-20-22)21-15(24)9-23-14(16(25)26)4-5-19-23/h1-7H,8-9H2,(H,21,24)(H,25,26)
InChIKeyHUZBBPRHKZQTKC-UHFFFAOYSA-N
MW377.76 g/mol
LogP2.26
Rot. Bonds6

About 2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485556) has the molecular formula C16H13ClFN5O3 and a molecular weight of 377.76 g/mol. Its IUPAC name is 2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485556
Molecular FormulaC16H13ClFN5O3
Molecular Weight377.76 g/mol
Exact Mass377.07
IUPAC Name2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1nccc1C(=O)O)Nc1cnn(Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C16H13ClFN5O3/c17-12-2-1-3-13(18)11(12)8-22-7-10(6-20-22)21-15(24)9-23-14(16(25)26)4-5-19-23/h1-7H,8-9H2,(H,21,24)(H,25,26)
InChIKeyHUZBBPRHKZQTKC-UHFFFAOYSA-N
XLogP2.26
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methylpyrazol-1-yl)acetamide
CID 19410448
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19410356
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 35761688
2-[2-[(1-ethylpyrazol-4-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485746
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19497413
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(4-methoxyphenyl)acetamide
CID 39853189
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-5-carboxamide
CID 19410315
4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498650
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503881
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylcyclopropane-1-carboxamide
CID 19410558
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19410339
2-[2-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485687

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485556) is 2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is O=C(Cn1nccc1C(=O)O)Nc1cnn(Cc2c(F)cccc2Cl)c1.
What is the InChIKey of 2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is HUZBBPRHKZQTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O3/c17-12-2-1-3-13(18)11(12)8-22-7-10(6-20-22)21-15(24)9-23-14(16(25)26)4-5-19-23/h1-7H,8-9H2,(H,21,24)(H,25,26).
What are the key properties of 2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 377.76 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).